ID: ALA1813185
Chembl Id: CHEMBL1813185
PubChem CID: 53360339
Max Phase: Preclinical
Molecular Formula: C26H40O8
Molecular Weight: 480.60
Molecule Type: Small molecule
Associated Items:
Synonyms: Xylarenone E | Xylarenone E|CHEBI:69734|CHEMBL1813185|Q27138079
Canonical SMILES: C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(O)(CO)CC(C)CC(C)C(C)O)CC[C@@H]1C
Standard InChI: InChI=1S/C26H40O8/c1-14(9-15(2)18(5)29)11-25(32,13-28)23(31)33-20-8-7-16(3)24(6)19(20)10-21(30)26(17(4)12-27)22(24)34-26/h10,14-16,18,20,22,27-29,32H,4,7-9,11-13H2,1-3,5-6H3/t14?,15?,16-,18?,20+,22+,24+,25?,26-/m0/s1
Standard InChI Key: SYBSGEKEVRNWDG-DBCRVZMNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 480.60 | Molecular Weight (Monoisotopic): 480.2723 | AlogP: 1.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.62 | CX Basic pKa: ┄ | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 2.98 |
| 1. de Oliveira CM, Silva GH, Regasini LO, Flausino O, López SN, Abissi BM, Berlinck RG, Sette LD, Bonugli-Santos RC, Rodrigues A, Bolzani Vda S, Araujo AR.. (2011) Xylarenones C-E from an endophytic fungus isolated from Alibertia macrophylla., 74 (6): [PMID:21510613] [10.1021/np1005983] |
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